CID 164758965

C54H34F4O6S2 — CID 164758965

IUPAC—
SMILESO=C1C(=Cc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)cc2C2(CCCCC2)O4)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C54H34F4O6S2/c55-41-15-25-11-31-32(12-26(25)16-42(41)56)48(60)37(47(31)59)19-29-21-39-51(65-29)35-24-46-36(23-45(35)63-53(39)7-3-1-4-8-53)52-40(54(64-46)9-5-2-6-10-54)22-30(66-52)20-38-49(61)33-13-27-17-43(57)44(58)18-28(27)14-34(33)50(38)62/h11-24H,1-10H2
InChIKeyAEFKSGOTZHAHRE-UHFFFAOYSA-N
MW918.99 g/mol
LogP14.04
Rot. Bonds2

About CID 164758965

CID 164758965 (PubChem CID 164758965) has the molecular formula C54H34F4O6S2 and a molecular weight of 918.99 g/mol.

Molecular Properties

Compound NameCID 164758965
PubChem CID164758965
Molecular FormulaC54H34F4O6S2
Molecular Weight918.99 g/mol
Exact Mass918.17
IUPAC Name—
SMILESO=C1C(=Cc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)cc2C2(CCCCC2)O4)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C54H34F4O6S2/c55-41-15-25-11-31-32(12-26(25)16-42(41)56)48(60)37(47(31)59)19-29-21-39-51(65-29)35-24-46-36(23-45(35)63-53(39)7-3-1-4-8-53)52-40(54(64-46)9-5-2-6-10-54)22-30(66-52)20-38-49(61)33-13-27-17-43(57)44(58)18-28(27)14-34(33)50(38)62/h11-24H,1-10H2
InChIKeyAEFKSGOTZHAHRE-UHFFFAOYSA-N
XLogP14.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.99
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164758965?
The IUPAC name of CID 164758965 (CID 164758965) is not available.
What is the SMILES notation for CID 164758965?
The canonical SMILES for CID 164758965 is O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)cc2C2(CCCCC2)O4)C(=O)c2cc3cc(F)c(F)cc3cc21.
What is the InChIKey of CID 164758965?
The InChIKey is AEFKSGOTZHAHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34F4O6S2/c55-41-15-25-11-31-32(12-26(25)16-42(41)56)48(60)37(47(31)59)19-29-21-39-51(65-29)35-24-46-36(23-45(35)63-53(39)7-3-1-4-8-53)52-40(54(64-46)9-5-2-6-10-54)22-30(66-52)20-38-49(61)33-13-27-17-43(57)44(58)18-28(27)14-34(33)50(38)62/h11-24H,1-10H2.
What are the key properties of CID 164758965?
CID 164758965 has a molecular weight of 918.99 g/mol, XLogP of 14.04, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164758965 is sourced from PubChem (CID 164758965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).